minushalf create-inputΒΆ

This command creates the input files for the run-atomic command. Check here the list of available atoms.

$ minushalf create-input --help
Usage: minushalf create-input [OPTIONS] CHEMICAL_SYMBOL

  Create the input file for the run-atomic command.


      CHEMICAL_SYMBOL: Chemical symbol of the atom (H, He, Na, Li...). Check the list
                       of available atoms in the docs.


      INP: The input file for run-atomic command

  -e, --exchange_correlation_code [ca|wi|hl|gl|bh|pb|rp|rv|bl]
                                  Represents the functional of exchange and
                                  correlation,it can assume the following

                                    ca: Ceperley-Alder

                                    wi: Wigner

                                    hl: Hedin-Lundqvist

                                    gl: Gunnarson-Lundqvist

                                    bh: Von Barth-Hedin

                                    pb: PBE scheme by Perdew, Burke, and

                                    rp: RPBE scheme by Hammer, Hansen, and

                                    rv: revPBE scheme by Zhang and Yang

                                    bl: BLYP (Becke-Lee-Yang-Parr) scheme

                                      [default: pb]

  -c, --calculation_code [ae]     Represents calculation code,it can assume
                                  the following values:

                                  ae: All electrons  [default: ae]

  -m, --maximum_iterations INTEGER RANGE
                                  Maximum number of iterations performed by
                                  the atomic program  [default: 100]

  -f, --filename TEXT             Name of the created file  [default: INP]
  --help                          Show this message and exit.